Information card for entry 4335935

Structure parameters

• Formula: C32 H26 Cl2 F10 Ir N6 P
• Calculated formula: C32 H26 Cl2 F10 Ir N6 P
• SMILES: [Ir]123([n]4ccccc4c4c(F)cc(F)cc14)([n]1c(c4c2cc(F)cc4F)cccc1)=C1N(C=CN1CN1C=3N(C=C1)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Charged Bis-Cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands
• Authors of publication: Filippo Monti; Florian Kessler; Manuel Delgado; Julien Frey; Federico Bazzanini; Gianluca Accorsi; Nicola Armaroli; Henk J. Bolink; Enrique Ortí; Rosario Scopelliti; Md. Khaja Nazeeruddin; Etienne Baranoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10292 - 10305
• a: 10.1531 ± 0.0008 Å
• b: 12.8 ± 0.0006 Å
• c: 14.5196 ± 0.0014 Å
• α: 76.33 ± 0.006°
• β: 72.894 ± 0.008°
• γ: 75.688 ± 0.006°
• Cell volume: 1720 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No